N-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007463
- Name
- N-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C30H25ClN6O4
- Molecular Weight
- 568.162581 g/mol
- Structure
-
- IUPAC Name
- N-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C30H25ClN6O4/c1-3-26(38)33-20-7-6-8-21(17-20)37-28-25(35-27(29(37)39)23-9-4-5-10-24(23)31)18-32-30(36-28)34-19-11-13-22(14-12-19)41-16-15-40-2/h3-14,17-18H,1,15-16H2,2H3,(H,33,38)(H,32,34,36)
- InChI Key
- WXUOMYZUSKPSJL-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3Cl)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
568.162581 g/mol
Computed by RDKit
- logP
-
4.78
Computed by ALOGPS
- logS
-
-5.02
Computed by ALOGPS
- Heavy Atom Count
-
41
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
120.26 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.